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aiida-wannier90-workflows
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Advanced AiiDA workflows for automated Wannierisation.
The protocol for automating the construction of Wannier functions is discussed in the articles listed in the Support and citations.
Installation
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Install latest release by
pip install aiida-wannier90-workflows
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Or install the development version by
git clone https://github.com/aiidateam/aiida-wannier90-workflows.git cd aiida-wannier90-workflows/ pip install -e .
Examples
See the examples folder on how to use the workflows.
Support and citations
If you find this package useful, please cite the following articles
- Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023)
- Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023)
- Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020)
3 maintainers
Metadata
3 maintainers
Release files for aiida-wannier90-workflows 2.7.1
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| aiida_wannier90_workflows-2.7.1.tar.gz | 158.5 kB | Without provenance | Details for aiida_wannier90_workflows-2.7.1.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| aiida_wannier90_workflows-2.7.1-py3-none-any.whl | Python 3 | none | any | Details for aiida_wannier90_workflows-2.7.1-py3-none-any.whl |
Total release size: 360.3 kB
Release files / aiida_wannier90_workflows-2.7.1.tar.gz
| Download URL | aiida_wannier90_workflows-2.7.1.tar.gz |
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| Size | 158.5 kB |
| Tags | Source |
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Release files / aiida_wannier90_workflows-2.7.1-py3-none-any.whl
| Download URL | aiida_wannier90_workflows-2.7.1-py3-none-any.whl |
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| Size | 201.8 kB |
| Tags | Python 3 |
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Security for aiida-wannier90-workflows 2.7.1
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